6-[[7-[3-methyl-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyridine-3-carbonitrile

C23H22N6O — CID 146919680

IUPAC6-[[7-[3-methyl-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyridine-3-carbonitrile
SMILESCc1cccc(C(=O)N2C3CCC2C(Cc2ccc(C#N)cn2)C3)c1-n1nccn1
InChIInChI=1S/C23H22N6O/c1-15-3-2-4-20(22(15)29-26-9-10-27-29)23(30)28-19-7-8-21(28)17(12-19)11-18-6-5-16(13-24)14-25-18/h2-6,9-10,14,17,19,21H,7-8,11-12H2,1H3
InChIKeyACXVEWKSDOTLPA-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.08
Rot. Bonds4

About 6-[[7-[3-methyl-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyridine-3-carbonitrile

6-[[7-[3-methyl-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 146919680) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 6-[[7-[3-methyl-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[7-[3-methyl-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyridine-3-carbonitrile
PubChem CID146919680
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name6-[[7-[3-methyl-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyridine-3-carbonitrile
SMILESCc1cccc(C(=O)N2C3CCC2C(Cc2ccc(C#N)cn2)C3)c1-n1nccn1
InChIInChI=1S/C23H22N6O/c1-15-3-2-4-20(22(15)29-26-9-10-27-29)23(30)28-19-7-8-21(28)17(12-19)11-18-6-5-16(13-24)14-25-18/h2-6,9-10,14,17,19,21H,7-8,11-12H2,1H3
InChIKeyACXVEWKSDOTLPA-UHFFFAOYSA-N
XLogP3.08
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone;[2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone;[2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 158389753
[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 146940178
[3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412280
(3-fluoro-2-pyridin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 148800260
6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile
CID 118882342
(3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 149155408
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 147459636
[3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412705
[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 146697279
(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(4-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 159062866
[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118867981
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyrimidin-4-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412989

Frequently Asked Questions

What is the IUPAC name of 6-[[7-[3-methyl-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[7-[3-methyl-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyridine-3-carbonitrile (CID 146919680) is 6-[[7-[3-methyl-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[7-[3-methyl-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[7-[3-methyl-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyridine-3-carbonitrile is Cc1cccc(C(=O)N2C3CCC2C(Cc2ccc(C#N)cn2)C3)c1-n1nccn1.
What is the InChIKey of 6-[[7-[3-methyl-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is ACXVEWKSDOTLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-15-3-2-4-20(22(15)29-26-9-10-27-29)23(30)28-19-7-8-21(28)17(12-19)11-18-6-5-16(13-24)14-25-18/h2-6,9-10,14,17,19,21H,7-8,11-12H2,1H3.
What are the key properties of 6-[[7-[3-methyl-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyridine-3-carbonitrile?
6-[[7-[3-methyl-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 398.47 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-[3-methyl-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 146919680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).